5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide

C8H12ClN3O4S2 — CID 80742406

IUPAC5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
SMILESCCNCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H12ClN3O4S2/c1-2-10-3-4-11-18(15,16)7-5-6(12(13)14)8(9)17-7/h5,10-11H,2-4H2,1H3
InChIKeyJPBHNCVVHCPBBM-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.20
Rot. Bonds7

About 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide

5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80742406) has the molecular formula C8H12ClN3O4S2 and a molecular weight of 313.79 g/mol. Its IUPAC name is 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80742406
Molecular FormulaC8H12ClN3O4S2
Molecular Weight313.79 g/mol
Exact Mass313.00
IUPAC Name5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
SMILESCCNCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H12ClN3O4S2/c1-2-10-3-4-11-18(15,16)7-5-6(12(13)14)8(9)17-7/h5,10-11H,2-4H2,1H3
InChIKeyJPBHNCVVHCPBBM-UHFFFAOYSA-N
XLogP1.20
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
N-tert-butyl-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetamide
CID 115356229
5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
CID 106235500
5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80741851
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide (CID 80742406) is 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide is CCNCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is JPBHNCVVHCPBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4S2/c1-2-10-3-4-11-18(15,16)7-5-6(12(13)14)8(9)17-7/h5,10-11H,2-4H2,1H3.
What are the key properties of 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide?
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 313.79 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).